precursor

Showing entry for 2-hydroxy-7-methoxy-1,4-benzoxazine-3(2H)-one glucoside

Identification

PhytoHub ID
PHUB002305
Name
2-hydroxy-7-methoxy-1,4-benzoxazine-3(2H)-one glucoside
Systematic Name
7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one
Synonyms
  • 2-Gmbo
  • 2-O-Glucosyl-7-methoxy-1,4(2H)-benzoxazin-3-one
  • HMBOA beta-D-glucoside
  • HMBOA glucoside
  • HMBOA-Glc
CAS Number
17622-26-3
Average Mass
357.315
Monoisotopic Mass
357.105981196
Chemical Formula
C15H19NO9
IUPAC Name
2-[(3-hydroxy-7-methoxy-2H-1,4-benzoxazin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChI Key
PMBZSEOAOIYRMW-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21)
SMILES
COC1=CC2=C(C=C1)N=C(O)C(OC1OC(CO)C(O)C(O)C1O)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.12e+01 g/l
LogS (ALOGPS)
-1.50
LogP (ALOGPS)
-1.19
Hydrogen Acceptors
10
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
150.43
Refractivity
81.6551
Polarizability
34.06314928260138
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.6566517998713617
pKa (strongest acidic)
1.1022345845094568
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Miscellaneous N-containing compounds
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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